Information card for entry 1503739

Structure parameters

• Formula: C28 H36 N2 O2
• Calculated formula: C28 H36 N2 O2
• SMILES: Oc1c(/C=N/[C@@H]([C@H](/N=C/c2ccccc2O)C2CCCCC2)C2CCCCC2)cccc1
• Title of publication: Stereospecific synthesis of alkyl-substituted vicinal diamines from the mother diamine: overcoming the "intrinsic barrier" to the diaza-Cope rearrangement reaction.
• Authors of publication: Kim, Hyunwoo; Staikova, Mima; Lough, Alan J.; Chin, Jik
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 157 - 160
• a: 5.9303 ± 0.0003 Å
• b: 10.3195 ± 0.0007 Å
• c: 39.85 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2438.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No